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54575-49-4 molecular structure
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potassium tris(butan-2-yl)boranuide

ChemBase ID: 150530
Molecular Formular: C12H27BK
Molecular Mass: 221.25208
Monoisotopic Mass: 221.18428794
SMILES and InChIs

SMILES:
[B-](C(C)CC)(C(C)CC)C(C)CC.[K+]
Canonical SMILES:
CCC([B-](C(CC)C)C(CC)C)C.[K+]
InChI:
InChI=1S/C12H28B.K/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-13H,7-9H2,1-6H3;/q-1;+1
InChIKey:
NHEDTYWJTOUTDG-UHFFFAOYSA-N

Cite this record

CBID:150530 http://www.chembase.cn/molecule-150530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium tris(butan-2-yl)boranuide
IUPAC Traditional name
potassium tris(sec-butyl)boranuide
Synonyms
Potassium tri-sec-butylborohydride solution
K-Selectride® solution
Potassium tri-sec-butylborohydride solution
三仲丁基硼氢化钾 溶液
K-Selectride® 溶液
三仲丁基硼氢化钾 溶液
CAS Number
54575-49-4
MDL Number
MFCD00009324
Beilstein Number
4156827
PubChem SID
24853191
24881930
162244691
PubChem CID
23712865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23712865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0151  LogD (pH = 7.4) 4.0151 
Log P 4.0151  Molar Refractivity 57.6617 cm3
Polarizability 25.317432 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.89 g/mL at 20 °C expand Show data source
0.913 g/mL at 25 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
3399 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-14/15-19-34-37 expand Show data source
Safety Statements
16-26-36/37/39-43-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H260-H314-H335 expand Show data source
GHS Precautionary statements
P210-P223-P231 + P232-P261-P370 + P378-P422 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3399 4.3/PG 1 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides., Reacts violently with water. expand Show data source
Concentration
1 M in THF expand Show data source
1.0 M potassium tri-sec-butylborohydride in THF expand Show data source
Grade
purum expand Show data source
Linear Formula
K[CH(CH3)CH2CH3]3BH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 220760 external link
Packaging
100, 800 mL in Sure/Seal™
Application

• Reducing reagent1Reactant for:
• Preparation of a PCP-pincer palladium hydride-K-Selectride complex2
• Formation of P-H, P-C, and C-H bonds by hydride attack3
• Stereoselective conjugate hydride reduction reactions4
Stereoselective reducing agent for ketones. Hydride employed in regioselective reactions with transition metal ligands.
Legal Information
Selectride is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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